Information card for entry 4350400

Structure parameters

• Formula: C49 H43 Cl Ir N5
• Calculated formula: C49 H43 Cl Ir N5
• SMILES: [Ir]123(Cl)([n]4c5ccccc5n(c5ccccc5)c4c4c2c(ccc4)c2[n]1c1c(n2c2ccccc2)cccc1)[n]1ccccc1c1c3cccc1.CCCCCC
• Title of publication: Highly phosphorescent iridium complexes containing both tridentate bis(benzimidazolyl)-benzene or -pyridine and bidentate phenylpyridine: synthesis, photophysical properties, and theoretical study of Ir-bis(benzimidazolyl)benzene complex.
• Authors of publication: Obara, Shinya; Itabashi, Masumi; Okuda, Fumio; Tamaki, Satoru; Tanabe, Yoshiaki; Ishii, Youichi; Nozaki, Koichi; Haga, Masa-Aki
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 8907 - 8921
• a: 10.53 ± 0.02 Å
• b: 20.44 ± 0.03 Å
• c: 18.15 ± 0.05 Å
• α: 90°
• β: 99.04 ± 0.06°
• γ: 90°
• Cell volume: 3858 ± 14 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No